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1062158-66-0 molecular structure
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3-[2,6-bis(propan-2-yl)phenyl]-4H,5H,6H,7H,8H-1,3λ5-cyclohepta[d][1,3λ5]thiazol-3-ylium perchlorate

ChemBase ID: 144239
Molecular Formular: C20H28ClNO4S
Molecular Mass: 413.95862
Monoisotopic Mass: 413.14275706
SMILES and InChIs

SMILES:
CC(C)c1cccc(c1[n+]1csc2c1CCCCC2)C(C)C.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CC(c1cccc(c1[n+]1csc2c1CCCCC2)C(C)C)C
InChI:
InChI=1S/C20H28NS.ClHO4/c1-14(2)16-9-8-10-17(15(3)4)20(16)21-13-22-19-12-7-5-6-11-18(19)21;2-1(3,4)5/h8-10,13-15H,5-7,11-12H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
KFZZMNXIPAZYPN-UHFFFAOYSA-M

Cite this record

CBID:144239 http://www.chembase.cn/molecule-144239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2,6-bis(propan-2-yl)phenyl]-4H,5H,6H,7H,8H-1,3λ5-cyclohepta[d][1,3λ5]thiazol-3-ylium perchlorate
IUPAC Traditional name
3-(2,6-diisopropylphenyl)-4H,5H,6H,7H,8H-1,3λ5-cyclohepta[d][1,3λ5]thiazol-3-ylium perchlorate
Synonyms
3-[2,6-Bis(1-methylethyl)phenyl]-5,6,7,8-tetrahydro-4H-cycloheptathiazolium perchlorate
3-(2,6-Diisopropylphenyl)-5,6,7,8-tetrahydro-4H-cycloheptathiazol-3-ium perchlorate
CAS Number
1062158-66-0
MDL Number
MFCD19443640
Beilstein Number
19104994
PubChem SID
162238455
PubChem CID
25108314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
779563 external link Add to cart Please log in.
Data Source Data ID
PubChem 25108314 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.568343  LogD (pH = 7.4) 4.568343 
Log P 4.568343  Molar Refractivity 106.5036 cm3
Polarizability 37.821133 Å3 Polar Surface Area 3.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
≥98% (HPLC) expand Show data source
Impurities
7.55-7.93% sulfur content expand Show data source
Empirical Formula (Hill Notation)
C20H28ClNO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 779563 external link
Application
Catalyst1,2,3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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